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NCID-ZINC01587619

 MMsINC code: MMs02243370
Type: Neutral
Formula: C13H22O4
SMILES:   OC(=O)C(CCC1CCCC1)(CCC)C(O)=O
InChI:   InChI=1/C13H22O4/c1-2-8-13(11(14)15,12(16)17)9-7-10-5-3-4-6-10/h10H,2-9H2,1H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=21.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -3.8874  SlogP: 2.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11231  Sterimol/B1: 2.47317  Sterimol/B2: 2.77859  Sterimol/B3: 4.97483
  Sterimol/B4: 5.48313  Sterimol/L: 14.5143 
 
 Surface and Volume Properties
  Accessible surface: 472.341  Positive charged surface: 339.479  Negative charged surface: 132.861  Volume: 243.375
  Hydrophobic surface: 318.396  Hydrophilic surface: 153.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02243371
NCID-ZINC01587619